(6Z)-2-(azetidin-1-yl)-4-(4-chlorophenyl)-5-(4-methylphenyl)-6-[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]hydrazinylidene]pyrimidine-1-carbaldehyde

C29H26ClF3N6O — CID 143380380

IUPAC(6Z)-2-(azetidin-1-yl)-4-(4-chlorophenyl)-5-(4-methylphenyl)-6-[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]hydrazinylidene]pyrimidine-1-carbaldehyde
SMILESCc1ccc(-c2c(-c3ccc(Cl)cc3)nc(N3CCC3)n(C=O)/c2=N\N(C)Cc2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C29H26ClF3N6O/c1-19-4-7-21(8-5-19)25-26(22-9-11-23(30)12-10-22)35-28(38-14-3-15-38)39(18-40)27(25)36-37(2)17-20-6-13-24(34-16-20)29(31,32)33/h4-13,16,18H,3,14-15,17H2,1-2H3/b36-27-
InChIKeyREDZKRDDTOFGDK-RLANJUCJSA-N
MW567.02 g/mol
LogP5.79
Rot. Bonds7

About (6Z)-2-(azetidin-1-yl)-4-(4-chlorophenyl)-5-(4-methylphenyl)-6-[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]hydrazinylidene]pyrimidine-1-carbaldehyde

(6Z)-2-(azetidin-1-yl)-4-(4-chlorophenyl)-5-(4-methylphenyl)-6-[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]hydrazinylidene]pyrimidine-1-carbaldehyde (PubChem CID 143380380) has the molecular formula C29H26ClF3N6O and a molecular weight of 567.02 g/mol. Its IUPAC name is (6Z)-2-(azetidin-1-yl)-4-(4-chlorophenyl)-5-(4-methylphenyl)-6-[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]hydrazinylidene]pyrimidine-1-carbaldehyde.

Molecular Properties

Compound Name(6Z)-2-(azetidin-1-yl)-4-(4-chlorophenyl)-5-(4-methylphenyl)-6-[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]hydrazinylidene]pyrimidine-1-carbaldehyde
PubChem CID143380380
Molecular FormulaC29H26ClF3N6O
Molecular Weight567.02 g/mol
Exact Mass566.18
IUPAC Name(6Z)-2-(azetidin-1-yl)-4-(4-chlorophenyl)-5-(4-methylphenyl)-6-[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]hydrazinylidene]pyrimidine-1-carbaldehyde
SMILESCc1ccc(-c2c(-c3ccc(Cl)cc3)nc(N3CCC3)n(C=O)/c2=N\N(C)Cc2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C29H26ClF3N6O/c1-19-4-7-21(8-5-19)25-26(22-9-11-23(30)12-10-22)35-28(38-14-3-15-38)39(18-40)27(25)36-37(2)17-20-6-13-24(34-16-20)29(31,32)33/h4-13,16,18H,3,14-15,17H2,1-2H3/b36-27-
InChIKeyREDZKRDDTOFGDK-RLANJUCJSA-N
XLogP5.79
TPSA66.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.02
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6Z)-4-(4-chlorophenyl)-6-[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]hydrazinylidene]-5-pyridin-4-ylpyridazine-1-carbaldehyde
CID 143072026
2-[4-(4-chlorophenyl)-3-pyridin-4-yl-2-pyridinyl]-1-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]hydrazine
CID 143380298
7-(4-chlorophenyl)-5-methoxy-8-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 15953706
(2R)-2-N-[(4-chlorophenyl)methyl]-2-N-methyl-1-N-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrrolidine-1,2-dicarboxamide
CID 71131547
7-chloro-8-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 69064913
5-[(4-methylphenoxy)methyl]-2-(trifluoromethyl)pyridine
CID 59391394
7,8-bis(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3,6-dione
CID 91543775
7,8-bis(4-chlorophenyl)-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-[1,2,4]triazolo[4,3-b]pyridazine
CID 11990288
7-(4-chlorophenyl)-5-methyl-8-(1-oxidopyridin-1-ium-4-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione
CID 71197880
N-[4-[(3-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
CID 87856471
8-[4-(aminomethyl)phenyl]-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716657
7-(4-chlorophenyl)-8-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 73218668

Frequently Asked Questions

What is the IUPAC name of (6Z)-2-(azetidin-1-yl)-4-(4-chlorophenyl)-5-(4-methylphenyl)-6-[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]hydrazinylidene]pyrimidine-1-carbaldehyde?
The IUPAC name of (6Z)-2-(azetidin-1-yl)-4-(4-chlorophenyl)-5-(4-methylphenyl)-6-[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]hydrazinylidene]pyrimidine-1-carbaldehyde (CID 143380380) is (6Z)-2-(azetidin-1-yl)-4-(4-chlorophenyl)-5-(4-methylphenyl)-6-[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]hydrazinylidene]pyrimidine-1-carbaldehyde.
What is the SMILES notation for (6Z)-2-(azetidin-1-yl)-4-(4-chlorophenyl)-5-(4-methylphenyl)-6-[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]hydrazinylidene]pyrimidine-1-carbaldehyde?
The canonical SMILES for (6Z)-2-(azetidin-1-yl)-4-(4-chlorophenyl)-5-(4-methylphenyl)-6-[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]hydrazinylidene]pyrimidine-1-carbaldehyde is Cc1ccc(-c2c(-c3ccc(Cl)cc3)nc(N3CCC3)n(C=O)/c2=N\N(C)Cc2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of (6Z)-2-(azetidin-1-yl)-4-(4-chlorophenyl)-5-(4-methylphenyl)-6-[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]hydrazinylidene]pyrimidine-1-carbaldehyde?
The InChIKey is REDZKRDDTOFGDK-RLANJUCJSA-N. The full InChI is InChI=1S/C29H26ClF3N6O/c1-19-4-7-21(8-5-19)25-26(22-9-11-23(30)12-10-22)35-28(38-14-3-15-38)39(18-40)27(25)36-37(2)17-20-6-13-24(34-16-20)29(31,32)33/h4-13,16,18H,3,14-15,17H2,1-2H3/b36-27-.
What are the key properties of (6Z)-2-(azetidin-1-yl)-4-(4-chlorophenyl)-5-(4-methylphenyl)-6-[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]hydrazinylidene]pyrimidine-1-carbaldehyde?
(6Z)-2-(azetidin-1-yl)-4-(4-chlorophenyl)-5-(4-methylphenyl)-6-[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]hydrazinylidene]pyrimidine-1-carbaldehyde has a molecular weight of 567.02 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-(azetidin-1-yl)-4-(4-chlorophenyl)-5-(4-methylphenyl)-6-[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]hydrazinylidene]pyrimidine-1-carbaldehyde is sourced from PubChem (CID 143380380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).